Molecule

ID:127687

General Information
Structure
MolImage
Molecular Formula
C₆N₆O₁₂
Molecular Mass
348.0972
Exact Mass
347.95741947
Charge
0
InChI
InChI=1S/C6N6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18
InChIKey
BVKZIAODKDJPLW-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c([N+](=O)[O-])c([N+](=O)[O-])c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
12
H Donor
0
LogD (pH = 5.5)
1.613151
LogD (pH = 7.4)
1.613151
Log P
1.613151
Molar Refractivity
70.0062
Polarizability
22.954128
Polar Surface Area
274.92
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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